2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

C14H16BrNO4 — CID 43387360

IUPAC2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1cc(Br)ccc1OC)C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-3-11(14(18)19)16-13(17)7-4-9-8-10(15)5-6-12(9)20-2/h4-8,11H,3H2,1-2H3,(H,16,17)(H,18,19)/b7-4+
InChIKeyCUEWZPHKGQLJNK-QPJJXVBHSA-N
MW342.19 g/mol
LogP2.45
Rot. Bonds6

About 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43387360) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID43387360
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1cc(Br)ccc1OC)C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-3-11(14(18)19)16-13(17)7-4-9-8-10(15)5-6-12(9)20-2/h4-8,11H,3H2,1-2H3,(H,16,17)(H,18,19)/b7-4+
InChIKeyCUEWZPHKGQLJNK-QPJJXVBHSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(E)-3-(5-bromo-2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709602
3-methoxy-2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 81084982
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 43387360) is 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is CCC(NC(=O)/C=C/c1cc(Br)ccc1OC)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is CUEWZPHKGQLJNK-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-11(14(18)19)16-13(17)7-4-9-8-10(15)5-6-12(9)20-2/h4-8,11H,3H2,1-2H3,(H,16,17)(H,18,19)/b7-4+.
What are the key properties of 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 342.19 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43387360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).